3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

C15H22ClFN2O3 — CID 119912217

IUPAC3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)NCCc1ccc(F)cc1)N(C)CCC(=O)O.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-11(18(2)10-8-14(19)20)15(21)17-9-7-12-3-5-13(16)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,19,20);1H
InChIKeyDNNOYEGNZNPJJX-UHFFFAOYSA-N
MW332.80 g/mol
LogP1.70
Rot. Bonds8

About 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912217) has the molecular formula C15H22ClFN2O3 and a molecular weight of 332.80 g/mol. Its IUPAC name is 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912217
Molecular FormulaC15H22ClFN2O3
Molecular Weight332.80 g/mol
Exact Mass332.13
IUPAC Name3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)NCCc1ccc(F)cc1)N(C)CCC(=O)O.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-11(18(2)10-8-14(19)20)15(21)17-9-7-12-3-5-13(16)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,19,20);1H
InChIKeyDNNOYEGNZNPJJX-UHFFFAOYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-phenylethyl)propanamide
CID 111750382
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 8555354
6-[2-(4-fluorophenyl)ethylcarbamoylamino]hexanoic acid
CID 61182399
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 56549524
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-phenylethyl)propanamide
CID 133213149
3-[acetyl(butan-2-yl)amino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113116151
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylpropanamide
CID 132655615
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (CID 119912217) is 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)NCCc1ccc(F)cc1)N(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is DNNOYEGNZNPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3.ClH/c1-11(18(2)10-8-14(19)20)15(21)17-9-7-12-3-5-13(16)6-4-12;/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,19,20);1H.
What are the key properties of 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 332.80 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).